[1-(3-phenylprop-2-yn-1-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol

• ChemBase编号: 457458
• 分子式: C23H24F3NO
• 平均质量: 387.4379696
• 单一同位素质量: 387.18099905
• SMILES: C(c1c(CC2(CCN(CC#Cc3ccccc3)CC2)CO)cccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)CC#Cc1ccccc1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H24F3NO/c24-23(25,26)21-11-5-4-10-20(21)17-22(18-28)12-15-27(16-13-22)14-6-9-19-7-2-1-3-8-19/h1-5,7-8,10-11,28H,12-18H2
• InChIKey: JWGCYRUHYKMBIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-phenylprop-2-yn-1-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• IUPAC传统名: [1-(3-phenylprop-2-yn-1-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• 别名: {1-(3-phenyl-2-propyn-1-yl)-4-[2-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094935
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7408864
• LogD (pH = 7.4): 4.4677024
• Log P: 5.001369
• 摩尔折射率: 103.8427 cm^3
• 极化性: 39.496716 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.28
• LOG S: -5.15
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 6